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Technical FAQs
How do I obtain DASH? For those interested in purchase, a free evaluation copy of DASH is normally available for a period of 60 days, please contact admin Which file formats are supported? DASH supports the following Powder Diffraction File formats: .raw - Bruker .raw - STOE .rd and .sd - Philips .udf, .uxd and .xye .cpi - Sietronics .mdi - Materials Data Inc. .pod - Daresbury .x01 - Bede Are there any limits on the size of structure that DASH can solve? DASH can solve the crystal structures of molecules comprising up to 16 flexible torsion angles and more than 40 non-hydrogen atoms. In addition, DASH can handle salt systems, solvates, and structures with more than one molecule in the asymmetric unit. How many z-matrices can I input to the "Molecular Z-Matrices" window of DASH? The number of Z-matrices which can be read in to DASH has been increased from 4 to 32, with up to 8 copies per Z-matrix. For counter-ions etc., multiple copies of the same Z-matrix should be used. Is it possible to refine (preferably with constraints) the bond distances and angles of the molecule I am using? Yes, it is possible to refine bond distances and angles by manually editing the Z-matrix file (see the DASH documentation, section 9.4 for more details), please note: DASH will also allow this during the additional Rietveld step. How do I reference DASH? DASH References
Which file formats are supported? DASH supports the following Powder Diffraction File formats: .raw - Bruker .raw - STOE .rd and .sd - Philips .udf, .uxd and .xye .cpi - Sietronics .mdi - Materials Data Inc. .pod - Daresbury .x01 - Bede
Are there any limits on the size of structure that DASH can solve? DASH can solve the crystal structures of molecules comprising up to 16 flexible torsion angles and more than 40 non-hydrogen atoms. In addition, DASH can handle salt systems, solvates, and structures with more than one molecule in the asymmetric unit.
How many z-matrices can I input to the "Molecular Z-Matrices" window of DASH? The number of Z-matrices which can be read in to DASH has been increased from 4 to 32, with up to 8 copies per Z-matrix. For counter-ions etc., multiple copies of the same Z-matrix should be used. Is it possible to refine (preferably with constraints) the bond distances and angles of the molecule I am using? Yes, it is possible to refine bond distances and angles by manually editing the Z-matrix file (see the DASH documentation, section 9.4 for more details), please note: DASH will also allow this during the additional Rietveld step. How do I reference DASH? DASH References
Is it possible to refine (preferably with constraints) the bond distances and angles of the molecule I am using? Yes, it is possible to refine bond distances and angles by manually editing the Z-matrix file (see the DASH documentation, section 9.4 for more details), please note: DASH will also allow this during the additional Rietveld step. How do I reference DASH? DASH References
How do I reference DASH? DASH References
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